Molecule

ID:71541

General Information
Structure
MolImage
Molecular Formula
C₂₅H₁₆N₂O₆
Molecular Mass
440.40434
Exact Mass
440.10083624
Charge
0
InChI
InChI=1S/C25H16N2O6/c28-23-21-19-13-5-1-2-6-14(13)20(16-8-4-3-7-15(16)19)22(21)24(29)26(23)18-11-12(27(32)33)9-10-17(18)25(30)31/h1-11,19-22H,(H,30,31)
InChIKey
OPDXPZMJGYBQNV-UHFFFAOYSA-N
Canonic Smiles
O=C1N(C(=O)C2C1C1c3ccccc3C2c2c1cccc2)c1cc(ccc1C(=O)O)[N+](=O)[O-]
Isomeric Smiles
c1cc2c(cc1)C1c3c(C2C2C(=O)N(c4cc(ccc4C(=O)O)[N+](=O)[O-])C(=O)C12)cccc3
Calculated Properties
JChem
Acid pKa
2.899412
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
1.0702678
LogD (pH = 7.4)
0.1382178
Log P
3.6236024
Molar Refractivity
117.2488
Polarizability
43.870895
Polar Surface Area
120.5
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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